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Efficient method for the generation and display of electrostatic potential surfaces from ab-initio wavefunctions.

W A Sokalski1, S F Sneddon

  • 1Institute of Organic and Physical Chemistry, Wrocław, Poland.

Journal of Molecular Graphics
|June 1, 1991
PubMed
Summary

This study introduces a cost-effective method for visualizing molecular electrostatic potential (MEP) surfaces using cumulative atomic or bond multipole moments. The approach enables efficient MEP surface generation for molecular graphics, enhancing computational chemistry research.

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Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Scientific Visualization

Background:

  • Molecular electrostatic potential (MEP) surfaces are crucial for understanding molecular interactions.
  • Accurate and efficient generation of MEP surfaces is essential for computational chemistry.
  • Existing methods may be computationally intensive or lack cost-effectiveness.

Purpose of the Study:

  • To describe a cost-effective method for generating molecular electrostatic potential surfaces.
  • To utilize cumulative atomic or bond multipole moments for MEP surface representation.
  • To implement the method in molecular graphics programs for practical application.

Main Methods:

  • Calculating cumulative multipole moments directly from ab-initio wavefunctions.

Related Experiment Videos

  • Developing algorithms for electrostatic potential surface generation.
  • Implementing the algorithms in MOL17 (FORTRAN 77) and PCMCAMM (Turbo Pascal) software.

    • Main Results:

    • Demonstrated a cost-effective color graphics representation of MEP surfaces.
    • Illustrated the convergence of the multipole expansion.
    • Showcased the basis-set dependence and compensation using higher atomic moments.
    • Evaluated the effect of additional expansion centers along bonds.

    Conclusions:

    • The described method provides an efficient and cost-effective way to generate MEP surfaces.
    • The approach is suitable for implementation in standard molecular graphics software.
    • This technique aids in the visualization and interpretation of molecular electronic properties.